data_OW4 # _chem_comp.id OW4 _chem_comp.name "3-(methylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-11 _chem_comp.pdbx_modified_date 2019-11-22 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OW4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6PRR _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal OW4 C01 C1 C 0 1 N N N 3.002 -0.577 19.075 3.908 -0.538 -0.005 C01 OW4 1 OW4 C03 C2 C 0 1 Y N N 4.088 1.563 18.363 1.449 -0.231 0.004 C03 OW4 2 OW4 C04 C3 C 0 1 Y N N 5.086 1.448 19.326 1.640 1.146 0.002 C04 OW4 3 OW4 C05 C4 C 0 1 Y N N 5.890 2.531 19.656 0.552 2.000 0.000 C05 OW4 4 OW4 C06 C5 C 0 1 Y N N 5.714 3.729 18.974 -0.730 1.491 -0.001 C06 OW4 5 OW4 C07 C6 C 0 1 Y N N 4.720 3.841 17.994 -0.933 0.109 0.000 C07 OW4 6 OW4 C08 C7 C 0 1 Y N N 3.907 2.759 17.665 0.164 -0.752 0.003 C08 OW4 7 OW4 C09 C8 C 0 1 N N N 4.554 5.167 17.273 -2.306 -0.438 -0.001 C09 OW4 8 OW4 N02 N1 N 0 1 N N N 3.295 0.400 18.041 2.551 -1.089 0.000 N02 OW4 9 OW4 O10 O1 O 0 1 N N N 3.594 5.342 16.481 -2.480 -1.640 0.000 O10 OW4 10 OW4 O11 O2 O 0 1 N N N 5.396 6.074 17.492 -3.364 0.396 -0.002 O11 OW4 11 OW4 H1 H1 H 0 1 N N N 2.392 -1.388 18.651 4.049 0.074 -0.896 H1 OW4 12 OW4 H2 H2 H 0 1 N N N 3.943 -0.992 19.465 4.055 0.075 0.885 H2 OW4 13 OW4 H3 H3 H 0 1 N N N 2.449 -0.091 19.892 4.632 -1.353 -0.007 H3 OW4 14 OW4 H4 H4 H 0 1 N N N 5.238 0.502 19.824 2.641 1.550 0.003 H4 OW4 15 OW4 H5 H5 H 0 1 N N N 6.639 2.444 20.429 0.707 3.069 -0.000 H5 OW4 16 OW4 H6 H6 H 0 1 N N N 6.345 4.576 19.200 -1.577 2.161 -0.002 H6 OW4 17 OW4 H7 H7 H 0 1 N N N 3.158 2.843 16.892 0.013 -1.822 0.003 H7 OW4 18 OW4 H8 H8 H 0 1 N N N 2.416 0.733 17.699 2.418 -2.050 0.001 H8 OW4 19 OW4 H9 H9 H 0 1 N N N 5.173 6.843 16.981 -4.242 -0.009 -0.002 H9 OW4 20 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal OW4 O10 C09 DOUB N N 1 OW4 C09 O11 SING N N 2 OW4 C09 C07 SING N N 3 OW4 C08 C07 DOUB Y N 4 OW4 C08 C03 SING Y N 5 OW4 C07 C06 SING Y N 6 OW4 N02 C03 SING N N 7 OW4 N02 C01 SING N N 8 OW4 C03 C04 DOUB Y N 9 OW4 C06 C05 DOUB Y N 10 OW4 C04 C05 SING Y N 11 OW4 C01 H1 SING N N 12 OW4 C01 H2 SING N N 13 OW4 C01 H3 SING N N 14 OW4 C04 H4 SING N N 15 OW4 C05 H5 SING N N 16 OW4 C06 H6 SING N N 17 OW4 C08 H7 SING N N 18 OW4 N02 H8 SING N N 19 OW4 O11 H9 SING N N 20 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor OW4 SMILES ACDLabs 12.01 "CNc1cccc(c1)C(O)=O" OW4 InChI InChI 1.03 "InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)" OW4 InChIKey InChI 1.03 ZCCNWBPFIBQFQX-UHFFFAOYSA-N OW4 SMILES_CANONICAL CACTVS 3.385 "CNc1cccc(c1)C(O)=O" OW4 SMILES CACTVS 3.385 "CNc1cccc(c1)C(O)=O" OW4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNc1cccc(c1)C(=O)O" OW4 SMILES "OpenEye OEToolkits" 2.0.7 "CNc1cccc(c1)C(=O)O" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier OW4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(methylamino)benzoic acid" OW4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(methylamino)benzoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OW4 "Create component" 2019-07-11 RCSB OW4 "Initial release" 2019-11-27 RCSB ##